calcium;bis(1,3-dichloro-1,3,5-triazinane-2,4,6-trione);hydride

C6H4CaCl4N6O6 — CID 173221043

IUPACcalcium;bis(1,3-dichloro-1,3,5-triazinane-2,4,6-trione);hydride
SMILESO=c1[nH]c(=O)n(Cl)c(=O)n1Cl.O=c1[nH]c(=O)n(Cl)c(=O)n1Cl.[Ca+2].[H-].[H-]
InChIInChI=1S/2C3HCl2N3O3.Ca.2H/c2*4-7-1(9)6-2(10)8(5)3(7)11;;;/h2*(H,6,9,10);;;/q;;+2;2*-1
InChIKeyJRUOMKOXFGSHQD-UHFFFAOYSA-N
MW438.02 g/mol
LogP-2.75
Rot. Bonds

About calcium;bis(1,3-dichloro-1,3,5-triazinane-2,4,6-trione);hydride

calcium;bis(1,3-dichloro-1,3,5-triazinane-2,4,6-trione);hydride (PubChem CID 173221043) has the molecular formula C6H4CaCl4N6O6 and a molecular weight of 438.02 g/mol. Its IUPAC name is calcium;bis(1,3-dichloro-1,3,5-triazinane-2,4,6-trione);hydride.

Molecular Properties

Compound Namecalcium;bis(1,3-dichloro-1,3,5-triazinane-2,4,6-trione);hydride
PubChem CID173221043
Molecular FormulaC6H4CaCl4N6O6
Molecular Weight438.02 g/mol
Exact Mass435.86
IUPAC Namecalcium;bis(1,3-dichloro-1,3,5-triazinane-2,4,6-trione);hydride
SMILESO=c1[nH]c(=O)n(Cl)c(=O)n1Cl.O=c1[nH]c(=O)n(Cl)c(=O)n1Cl.[Ca+2].[H-].[H-]
InChIInChI=1S/2C3HCl2N3O3.Ca.2H/c2*4-7-1(9)6-2(10)8(5)3(7)11;;;/h2*(H,6,9,10);;;/q;;+2;2*-1
InChIKeyJRUOMKOXFGSHQD-UHFFFAOYSA-N
XLogP-2.75
TPSA153.72 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.02
LogP ≤ 5-2.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of calcium;bis(1,3-dichloro-1,3,5-triazinane-2,4,6-trione);hydride?
The IUPAC name of calcium;bis(1,3-dichloro-1,3,5-triazinane-2,4,6-trione);hydride (CID 173221043) is calcium;bis(1,3-dichloro-1,3,5-triazinane-2,4,6-trione);hydride.
What is the SMILES notation for calcium;bis(1,3-dichloro-1,3,5-triazinane-2,4,6-trione);hydride?
The canonical SMILES for calcium;bis(1,3-dichloro-1,3,5-triazinane-2,4,6-trione);hydride is O=c1[nH]c(=O)n(Cl)c(=O)n1Cl.O=c1[nH]c(=O)n(Cl)c(=O)n1Cl.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;bis(1,3-dichloro-1,3,5-triazinane-2,4,6-trione);hydride?
The InChIKey is JRUOMKOXFGSHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C3HCl2N3O3.Ca.2H/c2*4-7-1(9)6-2(10)8(5)3(7)11;;;/h2*(H,6,9,10);;;/q;;+2;2*-1.
What are the key properties of calcium;bis(1,3-dichloro-1,3,5-triazinane-2,4,6-trione);hydride?
calcium;bis(1,3-dichloro-1,3,5-triazinane-2,4,6-trione);hydride has a molecular weight of 438.02 g/mol, XLogP of -2.75, 0 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;bis(1,3-dichloro-1,3,5-triazinane-2,4,6-trione);hydride is sourced from PubChem (CID 173221043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).